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PUBCHEM-ZINC05730335

 MMsINC code: MMs03362463
Type: Neutral
Formula: C10H9BrN4OS
SMILES:   Brc1cc(c2[nH]c(O)c(N=NC(=S)N)c2c1)C
InChI:   InChI=1/C10H9BrN4OS/c1-4-2-5(11)3-6-7(4)13-9(16)8(6)14-15-10(12)17/h2-3,13,16H,1H3,(H2,12,17)/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.179 g/mol  logS: -4.3318  SlogP: 3.27172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00807572  Sterimol/B1: 2.27783  Sterimol/B2: 2.50548  Sterimol/B3: 2.77471
  Sterimol/B4: 7.43869  Sterimol/L: 13.7782 
 
 Surface and Volume Properties
  Accessible surface: 479.758  Positive charged surface: 204.102  Negative charged surface: 269.843  Volume: 234.625
  Hydrophobic surface: 269.765  Hydrophilic surface: 209.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.